1-[4-methoxy-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C30H31NO4 — CID 118027220

About 1-[4-methoxy-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

1-[4-methoxy-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 118027220) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 1-[4-methoxy-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-methoxy-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 118027220
• Molecular Formula: C30H31NO4
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.23
• IUPAC Name: 1-[4-methoxy-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: COc1c(C)c(C(OC(C)(C)C)C(C)=O)c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc12
• InChI: InChI=1S/C30H31NO4/c1-17-24(29(18(2)32)35-30(3,4)5)26(20-9-7-8-10-21(20)28(17)33-6)22-11-12-23-25-19(14-16-34-23)13-15-31-27(22)25/h7-13,15,29H,14,16H2,1-6H3
• InChIKey: LXQATFOONJITCC-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of 1-[4-methoxy-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 118027220) is 1-[4-methoxy-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for 1-[4-methoxy-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for 1-[4-methoxy-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is COc1c(C)c(C(OC(C)(C)C)C(C)=O)c(-c2ccc3c4c(ccnc24)CCO3)c2ccccc12.

What is the InChIKey of 1-[4-methoxy-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is LXQATFOONJITCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-17-24(29(18(2)32)35-30(3,4)5)26(20-9-7-8-10-21(20)28(17)33-6)22-11-12-23-25-19(14-16-34-23)13-15-31-27(22)25/h7-13,15,29H,14,16H2,1-6H3.

What are the key properties of 1-[4-methoxy-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

1-[4-methoxy-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 469.58 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 118027220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).